static SasMapParms GetParmsFromQueryColumnCriteria(
QueryColumn qc)
{
if (Lex.IsUndefined(qc.Criteria))
{
return(new SasMapParms());
}
ParsedSingleCriteria psc = ParsedSingleCriteria.Parse(qc);
if (Lex.IsUndefined(psc.Value))
{
return(new SasMapParms());
}
SasMapParms smp = SasMapParms.Deserialize(psc.Value);
if (smp != null)
{
return(smp);
}
else
{
return(new SasMapParms());
}
}
static void StoreParmsInQueryColumnCriteria(
SasMapParms smp,
QueryColumn qc)
{
string parms = smp.Serialize();
qc.Criteria = qc.MetaColumnName + " = " + Lex.AddDoubleQuotesIfNeeded(parms);
qc.CriteriaDisplay = "Edit...";
}
/// <summary>
/// Edit parameters for existing SasMap query/view
/// </summary>
/// <param name="sasQc"></param>
/// <returns></returns>
public DialogResult EditCriteria(QueryColumn sasQc)
{
SasQc = sasQc;
BaseQuery = GetBaseQuery();
Parms = GetParmsFromQueryColumnCriteria(sasQc);
DialogResult dr = Edit();
if (dr == DialogResult.OK)
{
StoreParmsInQueryColumnCriteria(Parms, SasQc);
}
return(dr);
}
/// <summary>
/// Adding a new SasMap view to an existing query
/// </summary>
/// <param name="args"></param>
/// <returns></returns>
public DialogResult ShowInitialViewSetupDialog(
QueryColumn sasQc,
Query baseQuery)
{
MetaTable mt;
QueryColumn qc = null;
DialogResult dr;
AssertMx.IsNotNull(sasQc, "SasQc");
AssertMx.IsNotNull(SasQuery, "SasMapQuery");
SasQc = sasQc;
BaseQuery = baseQuery;
Parms = GetParmsFromQueryColumnCriteria(SasQc);
qc = BaseQuery?.GetFirstKeyColumn();
if (qc == null)
{
qc = QueryTable.GetDefaultRootQueryTable()?.KeyQueryColumn;
}
qc = qc.Clone();
Parms.KeyCriteriaQc = qc; // assign QC with undefined criteria
QueryManager refQm = (baseQuery.QueryManager as QueryManager);
List <string> resultsKeys = refQm?.DataTableManager?.ResultsKeys;
if (resultsKeys != null && resultsKeys.Count > 0)
{
string listText = Csv.JoinCsvString(resultsKeys);
qc.CriteriaDisplay = CidList.FormatAbbreviatedCidListForDisplay(qc, listText);
qc.Criteria = qc.MetaColumn.Name + " IN (" + listText + ")";
}
Parms.EndpointMc = BaseQuery?.GetFirstResultColumnByPriority(true)?.MetaColumn; // pick the highest priority result column as the default endpoint
dr = Edit();
if (dr == DialogResult.OK)
{
StoreParmsInQueryColumnCriteria(Parms, SasQc);
}
return(dr);
}
/// <summary>
/// Tools menu item click
/// Create a standalone SasMap analysis based on the current query and then run it
/// </summary>
/// <param name="args"></param>
/// <returns></returns>
public string Run(
string args)
{
QueryTable qt;
MetaTable mt;
QueryColumn qc;
int qid = SS.I.ServicesIniFile.ReadInt("SasMapToolModelQuery", 888070);
if (qid < 0)
{
throw new Exception("SasMapToolModelQuery not defined");
}
Query q = QbUtil.ReadQuery(qid);
if (q == null)
{
throw new Exception("Failed to read SasMapToolModelQuery: " + qid);
}
q.UserObject = new UserObject(UserObjectType.Query); // treat this as a new query
QueryTable sasQt = q.GetQueryTableByNameWithException(SasMapParms.MetaTableName);
SasQc = sasQt.GetQueryColumnByNameWithException(SasMapParms.ParametersMetaColumnName);
BaseQuery = GetBaseQuery();
if (BaseQuery == null || BaseQuery.Tables.Count == 0)
{
MessageBoxMx.ShowError("The current query must contain one or more data tables before a SasMap can be defined on the query");
return("");
}
Parms = LastParms;
qc = BaseQuery?.GetFirstKeyColumn();
qc = qc.Clone();
qc.CopyCriteriaFromQueryKeyCriteria(BaseQuery);
Parms.KeyCriteriaQc = qc;
Parms.EndpointMc = BaseQuery?.GetFirstResultColumnByPriority(true)?.MetaColumn; // pick the highest priority result column as the default endpoint
QbUtil.SetMode(QueryMode.Build); // be sure in build mode
DialogResult dr = Edit();
if (dr != DialogResult.OK)
{
return("");
}
StoreParmsInQueryColumnCriteria(Parms, SasQc);
// Add as a new query and run it
AnalysisCount++;
q.Name = "Structure-Activity Similarity Analysis " + AnalysisCount;
q.SingleStepExecution = true;
// Add the query to the QueryBuilder and run it
DelayedCallback.Schedule( // add and run the query after exiting this dialog
delegate(object state)
{
QbUtil.AddQuery(q);
QbUtil.SetCurrentQueryInstance(q); // set to new query
QbUtil.RenderQuery();
QueryExec.RunQuery(q, SS.I.DefaultQueryDest);
});
Progress.Hide();
return("");
}
/// <summary>
/// Execute query
/// </summary>
/// <param name="eqp"></param>
public override void ExecuteQuery(
ExecuteQueryParms eqp)
{
MetaTable mt;
MetaColumn mc;
Query q;
QueryTable qt;
QueryColumn qc;
ResultsPage rp;
ResultsViewProps view;
CompoundStructureActivityData cd1, cd2;
bool smallerIsbetter;
double r1, r2, r3, r4;
int di, di2, pdi, pdi2, i3;
string tok;
qt = eqp.QueryTable;
qc = qt.GetQueryColumnByNameWithException(SasMapParms.ParametersMetaColumnName);
AssertMx.IsDefined(qc.Criteria, qc.Label + " criteria not defined");
if (Lex.Eq(qc.Criteria, LastCriteriaString)) // if same criteria as last time then use existing data
{
VoListPos = -1; // init list position
return;
}
VoList = new List<object[]>();
VoListPos = -1; // init list position
LastCriteriaString = qc.Criteria;
ParsedSingleCriteria psc = ParsedSingleCriteria.Parse(qc);
SMP = SasMapParms.Deserialize(psc.Value);
mc = SMP.EndpointMc;
smallerIsbetter = mc.MultiPoint;
List<CompoundStructureActivityData> ds1 = ReadData(SMP); // read in the data to analyze
if (ds1 == null || ds1.Count == 0) return; // throw new QueryException("No data retrieved");
List<CompoundStructureActivityData> ds2 = ds1; // just one set for now
// Calculate difference or ratio coefficents for each pair
List<PairData> pd = new List<PairData>();
int minCoef = -1; // index of minimum coefficent selected so far
double molFactor = AssayAttributes.GetMolarConcFactor(SMP.EndpointMc);
for (di = 0; di < ds1.Count; di++)
{ // process all compounds in 1st set
// if (ds1[di].Nearest == 0) continue; // any data?
if (ds2 == ds1) di2 = di + 1; // only do lower rt diagonal if one dataset
else di2 = 0; // must do all compares, check for dups later
for ( /* start at di2 */; di2 < ds2.Count; di2++)
{
// if (ds2[di2].Nearest == 0) continue; // any data?
if (ds1[di].Cid == ds2[di2].Cid) continue; // avoid self compare
double sim = // similarity
CalculateSimilarity(ds1[di], ds2[di2]);
//if (sim==1.0 && !stereo) // eliminate stereo pairs if requested
// continue; // a more careful check may be needed
if (sim < SMP.MinimumSimilarity) continue; // below cutoff value?
double denom = 1 - sim; // denominator is 1 - sim
if (denom == 0) denom = .00000000001f; // avoid divide by zero
double actChange = 0;
if (smallerIsbetter && ds1[di].Activity < ds2[di2].Activity)
{
cd1 = ds1[di];
cd2 = ds2[di2];
}
else
{
cd1 = ds2[di2];
cd2 = ds1[di];
}
double a1 = cd1.Activity;
double a2 = cd2.Activity;
if (a1 == NullValue.NullNumber || a2 == NullValue.NullNumber)
actChange = 0;
else switch (SMP.ActDiffCalcType)
{
case ActDiffCalcType.SimpleDifference: // activity difference
{
actChange = a1 - a2;
break;
}
case ActDiffCalcType.NegativeLog:
{
actChange = -Math.Log10(a1) - -Math.Log10(a2);
break;
}
case ActDiffCalcType.MolarNegativeLog:
{
actChange = (-Math.Log10(a1 * molFactor)) - (-Math.Log10(a2 * molFactor));
break;
}
case ActDiffCalcType.Ratio: // activity ratio
{
r1 = a1;
if (r1 == 0) r1 = .00000000001f;
r2 = a2;
if (r2 == 0) r2 = .00000000001f;
r3 = r1 / r2;
r4 = r2 / r1;
actChange = r3;
if (SMP.UseAbsoluteValue && r4 > r3) // take the max value
actChange = r4;
break;
}
case ActDiffCalcType.Advanced:
{
throw new InvalidOperationException("SarMapCalcType.Advanced");
}
default:
throw new InvalidOperationException("SarMapCalcType: " + (int)SMP.ActDiffCalcType);
}
if (SMP.UseAbsoluteValue && SMP.ActDiffCalcType != ActDiffCalcType.Ratio)
actChange = Math.Abs(actChange);
double coef = actChange / denom;
if (pd.Count < SMP.MaxPairCount) // just add this pair to end
{
pdi = pd.Count;
pd.Add(new PairData());
}
else
{ // see if this value is greater than anything in list
if (minCoef < 0)
{ // find element with minimum coef
minCoef = 0;
for (i3 = 1; i3 < pd.Count; i3++)
{
if (pd[i3].Coef < pd[minCoef].Coef)
minCoef = i3;
}
}
if (coef <= pd[minCoef].Coef) continue; // if this one better?
//if (ds1 != ds2)
//{ // be sure not a duplicate of what we have in list
// for (i3 = 0; i3 < pd.Count; i3++)
// { // check for pair in list already
// if ((di == pd[i3].CD1 && di2 == pd[i3].CD2) ||
// (di == pd[i3].CD2 && di2 == pd[i3].CD1)) break;
// }
// if (i3 < pd.Count) continue; // continue to next pair if found
//}
pdi = minCoef; // replace this item
minCoef = -1; // reset to get new minimum next time
}
// Save data for the pair
pd[pdi].CD1 = cd1;
pd[pdi].CD2 = cd2;
pd[pdi].Sim = sim;
pd[pdi].ActChange = actChange;
pd[pdi].Coef = coef;
}
}
// Build the list of pair Vos
int voLen = qt.SetSimpleVoPositions();
PairData pdItem;
for (pdi = 1; pdi < pd.Count; pdi++) // sort from max to min coef value
{
pdItem = pd[pdi];
for (pdi2 = pdi - 1; pdi2 >= 0; pdi2--)
{
if (pdItem.Coef < pd[pdi2].Coef) break;
pd[pdi2 + 1] = pd[pdi2];
}
pd[pdi2 + 1] = pdItem;
}
for (pdi = 0; pdi < pd.Count; pdi++)
{
pdItem = pd[pdi];
cd1 = pdItem.CD1;
cd2 = pdItem.CD2;
object[] vo = new object[voLen];
VoArray.SetVo(qt, "PAIR_ID", vo, new NumberMx(pdi + 1));
VoArray.SetVo(qt, "COMPOUND1", vo, new StringMx(cd1.Cid));
VoArray.SetVo(qt, "STRUCTURE1", vo, cd1.Structure);
VoArray.SetVo(qt, "ACTIVITY1", vo, new NumberMx(cd1.Activity));
VoArray.SetVo(qt, "COMPOUND2", vo, new StringMx(cd2.Cid));
VoArray.SetVo(qt, "STRUCTURE2", vo, cd2.Structure);
VoArray.SetVo(qt, "ACTIVITY2", vo, new NumberMx(cd2.Activity));
VoArray.SetVo(qt, "SIMILARITY", vo, new NumberMx(pdItem.Sim));
VoArray.SetVo(qt, "ACTIVITY_DIFF", vo, new NumberMx(pdItem.ActChange));
VoArray.SetVo(qt, "ACT_SIM_COEF", vo, new NumberMx(pdItem.Coef));
VoList.Add(vo);
}
VoListPos = -1; // init list position
return;
}
/// <summary>
/// Read input data from database
/// </summary>
/// <param name="smp">
/// <returns></returns>
List<CompoundStructureActivityData> ReadData(
SasMapParms smp)
{
MetaColumn activityMc = smp.EndpointMc;
QueryColumn keyCriteriaQc = smp.KeyCriteriaQc;
AssertMx.IsNotNull(activityMc, "mc");
AssertMx.IsNotNull(keyCriteriaQc, "keyCriteriaQc");
MetaTable mt, mt2;
MetaColumn mc2 = null;
Query q = new Query();
mt = activityMc.MetaTable;
QueryTable qt = new QueryTable(mt);
if (mt.SummarizedExists && !mt.UseSummarizedData)
{ // retrieve summarized data if exists
mt2 = MetaTableCollection.Get(mt.Name + MetaTable.SummarySuffix);
if (mt2 != null)
{
mc2 = mt2.GetMetaColumnByName(activityMc.Name);
if (mc2 == null) mc2 = mt2.GetMetaColumnByLabel(activityMc.Label);
}
if (mc2 != null) // same column available in summarized?
{
mt = mt2;
activityMc = mc2;
}
}
SMP.KeyCriteriaQc.CopyCriteriaToQueryKeyCritera(q);
q.KeyCriteriaDisplay = SMP.KeyCriteriaQc.CriteriaDisplay;
qt.SelectKeyOnly();
QueryColumn qc = qt.GetQueryColumnByName(activityMc.Name);
qc.Selected = true;
q.AddQueryTable(qt);
QueryEngine qe = new QueryEngine();
List<string> keyList = qe.ExecuteQuery(q); // note that keylist may be empty if single-step query
HashSet<string> keySet = new HashSet<string>(StringComparer.OrdinalIgnoreCase);
List<CompoundStructureActivityData> data = new List<CompoundStructureActivityData>();
int rowCount = 0;
while (true)
{
object[] vo = qe.NextRow();
if (vo == null) break;
CompoundStructureActivityData cd = new CompoundStructureActivityData();
string cid = (string)vo[0];
cd.Cid = cid;
keySet.Add(cid); // accumulate keys
object val = vo[2];
if (NullValue.IsNull(val)) continue;
if (val is double)
cd.Activity = (double)val;
else if (val is Int32)
cd.Activity = (Int32)val;
else if (val is NumberMx)
{
NumberMx nex = val as NumberMx;
cd.Activity = nex.Value;
}
else if (val is QualifiedNumber)
{
QualifiedNumber qn = val as QualifiedNumber;
cd.Activity = qn.NumberValue;
//if (qn.Qualifier != null && qn.Qualifier != "" && qn.Qualifier != "=")
// continue; // (don't want to do this since may filter out good data (e.g. IC50 <0.0001))
}
else continue;
if (cd.Activity == NullValue.NullNumber) continue;
data.Add(cd);
rowCount++;
}
// Retrieve structures
keyList = new List<string>(keySet);
Dictionary<string, MoleculeMx> csDict = MoleculeUtil.SelectMoleculesForCidList(keyList, qt.MetaTable); // get the structures in a single step
// Add structures and build/store fingerprints to data
DebugLog.Message("========== Fingerprints ============");
foreach (CompoundStructureActivityData cd in data)
{
if (!csDict.ContainsKey(cd.Cid) || csDict[cd.Cid] == null) continue;
if (cd.Cid == "111" || cd.Cid == "222") csDict = csDict; // debug
MoleculeMx cs = csDict[cd.Cid];
cd.Structure = cs;
FingerprintType fpType = FingerprintType.Circular;
int fpSubtype = -1;
if (SMP.SimilarityType == SimilaritySearchType.ECFP4) // some issue with ECFP4?
{
fpType = FingerprintType.Circular;
fpSubtype = CircularFingerprintType.ECFP4;
}
else if (SMP.SimilarityType == SimilaritySearchType.Normal)
{
fpType = FingerprintType.MACCS;
}
cd.BitsetFingerprint = cs.BuildBitSetFingerprint(fpType, fpSubtype);
if (cd.BitsetFingerprint == null) continue; // couldn't build fingerprint (e.g. no structure)
if (Debug) DebugLog.Message(cd.Cid + ": " + Lex.Join(CdkMolUtil.GetBitSet(cd.BitsetFingerprint), ", "));
}
return data;
}
